5-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole

C12H16ClN3S — CID 65278105

IUPAC5-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole
SMILESClC1CC2CCC(C1)N2c1nc(C2CC2)ns1
InChIInChI=1S/C12H16ClN3S/c13-8-5-9-3-4-10(6-8)16(9)12-14-11(15-17-12)7-1-2-7/h7-10H,1-6H2
InChIKeyIRKUVAUIBDFJNX-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.15
Rot. Bonds2

About 5-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole

5-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole (PubChem CID 65278105) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is 5-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole
PubChem CID65278105
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC Name5-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole
SMILESClC1CC2CCC(C1)N2c1nc(C2CC2)ns1
InChIInChI=1S/C12H16ClN3S/c13-8-5-9-3-4-10(6-8)16(9)12-14-11(15-17-12)7-1-2-7/h7-10H,1-6H2
InChIKeyIRKUVAUIBDFJNX-UHFFFAOYSA-N
XLogP3.15
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole?
The IUPAC name of 5-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole (CID 65278105) is 5-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole is ClC1CC2CCC(C1)N2c1nc(C2CC2)ns1.
What is the InChIKey of 5-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole?
The InChIKey is IRKUVAUIBDFJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c13-8-5-9-3-4-10(6-8)16(9)12-14-11(15-17-12)7-1-2-7/h7-10H,1-6H2.
What are the key properties of 5-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole?
5-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole has a molecular weight of 269.80 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-cyclopropyl-1,2,4-thiadiazole is sourced from PubChem (CID 65278105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).